USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 MET CE :methyl 176:sc= 0 (180deg=-0.00938) USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.197 K(o=-0.2,f=-0.94) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -161:sc= 1.22 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.338 K(o=-0.34,f=-2.9!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 297 N ALA A 22 45.537 -6.648 10.033 1.00 0.00 N ATOM 298 CA ALA A 22 46.814 -6.441 9.371 1.00 0.00 C ATOM 299 C ALA A 22 46.584 -6.286 7.867 1.00 0.00 C ATOM 300 O ALA A 22 47.328 -5.577 7.191 1.00 0.00 O ATOM 301 CB ALA A 22 47.754 -7.602 9.701 1.00 0.00 C ATOM 0 HA ALA A 22 47.288 -5.527 9.728 1.00 0.00 H new ATOM 0 HB1 ALA A 22 48.712 -7.447 9.205 1.00 0.00 H new ATOM 0 HB2 ALA A 22 47.908 -7.651 10.779 1.00 0.00 H new ATOM 0 HB3 ALA A 22 47.313 -8.537 9.355 1.00 0.00 H new ATOM 307 N LEU A 23 45.551 -6.962 7.385 1.00 0.00 N ATOM 308 CA LEU A 23 45.214 -6.908 5.973 1.00 0.00 C ATOM 309 C LEU A 23 44.373 -5.659 5.701 1.00 0.00 C ATOM 310 O LEU A 23 44.711 -4.856 4.833 1.00 0.00 O ATOM 311 CB LEU A 23 44.542 -8.210 5.533 1.00 0.00 C ATOM 312 CG LEU A 23 43.678 -8.126 4.273 1.00 0.00 C ATOM 313 CD1 LEU A 23 44.483 -7.582 3.091 1.00 0.00 C ATOM 314 CD2 LEU A 23 43.038 -9.479 3.956 1.00 0.00 C ATOM 0 H LEU A 23 44.936 -7.550 7.948 1.00 0.00 H new ATOM 0 HA LEU A 23 46.117 -6.822 5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 23 45.317 -8.958 5.369 1.00 0.00 H new ATOM 0 HB3 LEU A 23 43.920 -8.570 6.353 1.00 0.00 H new ATOM 0 HG LEU A 23 42.867 -7.422 4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 23 43.845 -7.533 2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 23 44.850 -6.584 3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 23 45.328 -8.241 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 23 42.429 -9.392 3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 23 43.819 -10.222 3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 23 42.409 -9.789 4.791 1.00 0.00 H new ATOM 326 N ASP A 24 43.294 -5.535 6.459 1.00 0.00 N ATOM 327 CA ASP A 24 42.402 -4.397 6.311 1.00 0.00 C ATOM 328 C ASP A 24 43.221 -3.105 6.341 1.00 0.00 C ATOM 329 O ASP A 24 42.876 -2.132 5.672 1.00 0.00 O ATOM 330 CB ASP A 24 41.387 -4.340 7.455 1.00 0.00 C ATOM 331 CG ASP A 24 40.051 -3.684 7.101 1.00 0.00 C ATOM 332 OD1 ASP A 24 39.209 -4.393 6.509 1.00 0.00 O ATOM 333 OD2 ASP A 24 39.901 -2.487 7.432 1.00 0.00 O ATOM 0 H ASP A 24 43.017 -6.204 7.178 1.00 0.00 H new ATOM 0 HA ASP A 24 41.873 -4.505 5.364 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.196 -5.355 7.802 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.832 -3.797 8.289 1.00 0.00 H new ATOM 338 N VAL A 25 44.290 -3.138 7.123 1.00 0.00 N ATOM 339 CA VAL A 25 45.160 -1.981 7.248 1.00 0.00 C ATOM 340 C VAL A 25 45.755 -1.645 5.879 1.00 0.00 C ATOM 341 O VAL A 25 45.644 -0.513 5.411 1.00 0.00 O ATOM 342 CB VAL A 25 46.225 -2.241 8.316 1.00 0.00 C ATOM 343 CG1 VAL A 25 47.313 -1.166 8.278 1.00 0.00 C ATOM 344 CG2 VAL A 25 45.596 -2.337 9.707 1.00 0.00 C ATOM 0 H VAL A 25 44.573 -3.947 7.676 1.00 0.00 H new ATOM 0 HA VAL A 25 44.593 -1.110 7.578 1.00 0.00 H new ATOM 0 HB VAL A 25 46.694 -3.200 8.095 1.00 0.00 H new ATOM 0 HG11 VAL A 25 48.057 -1.374 9.047 1.00 0.00 H new ATOM 0 HG12 VAL A 25 47.792 -1.168 7.299 1.00 0.00 H new ATOM 0 HG13 VAL A 25 46.866 -0.189 8.461 1.00 0.00 H new ATOM 0 HG21 VAL A 25 46.375 -2.522 10.447 1.00 0.00 H new ATOM 0 HG22 VAL A 25 45.088 -1.402 9.942 1.00 0.00 H new ATOM 0 HG23 VAL A 25 44.877 -3.156 9.725 1.00 0.00 H new ATOM 354 N LEU A 26 46.374 -2.649 5.276 1.00 0.00 N ATOM 355 CA LEU A 26 46.987 -2.475 3.970 1.00 0.00 C ATOM 356 C LEU A 26 45.950 -1.912 2.996 1.00 0.00 C ATOM 357 O LEU A 26 46.270 -1.064 2.165 1.00 0.00 O ATOM 358 CB LEU A 26 47.627 -3.782 3.500 1.00 0.00 C ATOM 359 CG LEU A 26 48.998 -4.110 4.094 1.00 0.00 C ATOM 360 CD1 LEU A 26 49.176 -5.620 4.263 1.00 0.00 C ATOM 361 CD2 LEU A 26 50.121 -3.490 3.259 1.00 0.00 C ATOM 0 H LEU A 26 46.464 -3.586 5.668 1.00 0.00 H new ATOM 0 HA LEU A 26 47.800 -1.751 4.024 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.947 -4.601 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 26 47.722 -3.747 2.415 1.00 0.00 H new ATOM 0 HG LEU A 26 49.054 -3.666 5.088 1.00 0.00 H new ATOM 0 HD11 LEU A 26 50.159 -5.825 4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 26 48.405 -6.005 4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 26 49.091 -6.107 3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 26 51.085 -3.739 3.703 1.00 0.00 H new ATOM 0 HD22 LEU A 26 50.078 -3.882 2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 26 50.001 -2.407 3.235 1.00 0.00 H new ATOM 373 N LEU A 27 44.728 -2.407 3.131 1.00 0.00 N ATOM 374 CA LEU A 27 43.642 -1.965 2.273 1.00 0.00 C ATOM 375 C LEU A 27 43.374 -0.479 2.523 1.00 0.00 C ATOM 376 O LEU A 27 42.945 0.238 1.621 1.00 0.00 O ATOM 377 CB LEU A 27 42.412 -2.853 2.466 1.00 0.00 C ATOM 378 CG LEU A 27 42.605 -4.341 2.168 1.00 0.00 C ATOM 379 CD1 LEU A 27 41.480 -5.175 2.784 1.00 0.00 C ATOM 380 CD2 LEU A 27 42.743 -4.586 0.664 1.00 0.00 C ATOM 0 H LEU A 27 44.466 -3.110 3.822 1.00 0.00 H new ATOM 0 HA LEU A 27 43.919 -2.068 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 27 42.073 -2.750 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 27 41.613 -2.476 1.828 1.00 0.00 H new ATOM 0 HG LEU A 27 43.536 -4.664 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 27 41.642 -6.229 2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.472 -5.034 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 27 40.523 -4.858 2.370 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.879 -5.652 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.843 -4.242 0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 27 43.606 -4.039 0.284 1.00 0.00 H new ATOM 392 N SER A 28 43.637 -0.062 3.753 1.00 0.00 N ATOM 393 CA SER A 28 43.429 1.325 4.133 1.00 0.00 C ATOM 394 C SER A 28 44.624 2.173 3.693 1.00 0.00 C ATOM 395 O SER A 28 44.630 3.389 3.881 1.00 0.00 O ATOM 396 CB SER A 28 43.211 1.456 5.642 1.00 0.00 C ATOM 397 OG SER A 28 41.990 2.124 5.949 1.00 0.00 O ATOM 0 H SER A 28 43.992 -0.660 4.499 1.00 0.00 H new ATOM 0 HA SER A 28 42.531 1.686 3.631 1.00 0.00 H new ATOM 0 HB2 SER A 28 43.206 0.465 6.095 1.00 0.00 H new ATOM 0 HB3 SER A 28 44.044 2.003 6.083 1.00 0.00 H new ATOM 0 HG SER A 28 41.887 2.186 6.922 1.00 0.00 H new ATOM 403 N MET A 29 45.608 1.498 3.118 1.00 0.00 N ATOM 404 CA MET A 29 46.806 2.174 2.650 1.00 0.00 C ATOM 405 C MET A 29 46.776 2.356 1.131 1.00 0.00 C ATOM 406 O MET A 29 47.628 3.040 0.567 1.00 0.00 O ATOM 407 CB MET A 29 48.039 1.357 3.042 1.00 0.00 C ATOM 408 CG MET A 29 48.570 1.789 4.411 1.00 0.00 C ATOM 409 SD MET A 29 50.355 1.746 4.415 1.00 0.00 S ATOM 410 CE MET A 29 50.625 0.191 5.249 1.00 0.00 C ATOM 0 H MET A 29 45.600 0.490 2.965 1.00 0.00 H new ATOM 0 HA MET A 29 46.849 3.159 3.114 1.00 0.00 H new ATOM 0 HB2 MET A 29 47.786 0.297 3.064 1.00 0.00 H new ATOM 0 HB3 MET A 29 48.818 1.483 2.290 1.00 0.00 H new ATOM 0 HG2 MET A 29 48.222 2.795 4.644 1.00 0.00 H new ATOM 0 HG3 MET A 29 48.180 1.129 5.186 1.00 0.00 H new ATOM 0 HE1 MET A 29 51.692 -0.028 5.274 1.00 0.00 H new ATOM 0 HE2 MET A 29 50.243 0.254 6.268 1.00 0.00 H new ATOM 0 HE3 MET A 29 50.104 -0.604 4.715 1.00 0.00 H new ATOM 420 N GLY A 30 45.785 1.730 0.512 1.00 0.00 N ATOM 421 CA GLY A 30 45.633 1.815 -0.930 1.00 0.00 C ATOM 422 C GLY A 30 46.281 0.613 -1.621 1.00 0.00 C ATOM 423 O GLY A 30 46.852 0.748 -2.702 1.00 0.00 O ATOM 0 H GLY A 30 45.080 1.162 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 30 44.574 1.859 -1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 30 46.087 2.737 -1.294 1.00 0.00 H new ATOM 427 N PHE A 31 46.170 -0.535 -0.969 1.00 0.00 N ATOM 428 CA PHE A 31 46.739 -1.759 -1.507 1.00 0.00 C ATOM 429 C PHE A 31 45.656 -2.819 -1.719 1.00 0.00 C ATOM 430 O PHE A 31 44.702 -2.901 -0.946 1.00 0.00 O ATOM 431 CB PHE A 31 47.746 -2.275 -0.477 1.00 0.00 C ATOM 432 CG PHE A 31 49.090 -1.545 -0.502 1.00 0.00 C ATOM 433 CD1 PHE A 31 50.065 -1.944 -1.362 1.00 0.00 C ATOM 434 CD2 PHE A 31 49.311 -0.498 0.337 1.00 0.00 C ATOM 435 CE1 PHE A 31 51.313 -1.267 -1.385 1.00 0.00 C ATOM 436 CE2 PHE A 31 50.559 0.179 0.314 1.00 0.00 C ATOM 437 CZ PHE A 31 51.533 -0.220 -0.546 1.00 0.00 C ATOM 0 H PHE A 31 45.694 -0.643 -0.073 1.00 0.00 H new ATOM 0 HA PHE A 31 47.209 -1.559 -2.470 1.00 0.00 H new ATOM 0 HB2 PHE A 31 47.312 -2.182 0.519 1.00 0.00 H new ATOM 0 HB3 PHE A 31 47.918 -3.337 -0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 31 49.890 -2.776 -2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 31 48.537 -0.181 1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 31 52.087 -1.584 -2.069 1.00 0.00 H new ATOM 0 HE2 PHE A 31 50.734 1.011 0.980 1.00 0.00 H new ATOM 0 HZ PHE A 31 52.482 0.295 -0.563 1.00 0.00 H new ATOM 447 N PRO A 32 45.844 -3.625 -2.799 1.00 0.00 N ATOM 448 CA PRO A 32 44.895 -4.676 -3.123 1.00 0.00 C ATOM 449 C PRO A 32 45.043 -5.862 -2.168 1.00 0.00 C ATOM 450 O PRO A 32 46.158 -6.242 -1.813 1.00 0.00 O ATOM 451 CB PRO A 32 45.187 -5.038 -4.570 1.00 0.00 C ATOM 452 CG PRO A 32 46.583 -4.510 -4.857 1.00 0.00 C ATOM 453 CD PRO A 32 46.961 -3.556 -3.736 1.00 0.00 C ATOM 0 HA PRO A 32 43.859 -4.357 -3.008 1.00 0.00 H new ATOM 0 HB2 PRO A 32 45.139 -6.116 -4.720 1.00 0.00 H new ATOM 0 HB3 PRO A 32 44.454 -4.589 -5.241 1.00 0.00 H new ATOM 0 HG2 PRO A 32 47.297 -5.331 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 32 46.607 -3.997 -5.819 1.00 0.00 H new ATOM 0 HD2 PRO A 32 47.896 -3.854 -3.261 1.00 0.00 H new ATOM 0 HD3 PRO A 32 47.102 -2.542 -4.110 1.00 0.00 H new ATOM 461 N ARG A 33 43.903 -6.414 -1.779 1.00 0.00 N ATOM 462 CA ARG A 33 43.893 -7.549 -0.872 1.00 0.00 C ATOM 463 C ARG A 33 44.964 -8.563 -1.279 1.00 0.00 C ATOM 464 O ARG A 33 45.763 -8.994 -0.449 1.00 0.00 O ATOM 465 CB ARG A 33 42.526 -8.236 -0.866 1.00 0.00 C ATOM 466 CG ARG A 33 42.303 -9.002 0.440 1.00 0.00 C ATOM 467 CD ARG A 33 40.995 -9.794 0.395 1.00 0.00 C ATOM 468 NE ARG A 33 40.202 -9.533 1.617 1.00 0.00 N ATOM 469 CZ ARG A 33 39.389 -8.479 1.774 1.00 0.00 C ATOM 470 NH1 ARG A 33 39.256 -7.582 0.788 1.00 0.00 N ATOM 471 NH2 ARG A 33 38.709 -8.322 2.918 1.00 0.00 N ATOM 0 H ARG A 33 42.980 -6.096 -2.075 1.00 0.00 H new ATOM 0 HA ARG A 33 44.104 -7.175 0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 33 41.740 -7.491 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 33 42.456 -8.922 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.138 -9.681 0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 33 42.281 -8.303 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.421 -9.513 -0.488 1.00 0.00 H new ATOM 0 HD3 ARG A 33 41.208 -10.860 0.311 1.00 0.00 H new ATOM 0 HE ARG A 33 40.279 -10.197 2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.774 -7.701 -0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 33 38.637 -6.780 0.908 1.00 0.00 H new ATOM 0 HH21 ARG A 33 38.810 -9.005 3.669 1.00 0.00 H new ATOM 0 HH22 ARG A 33 38.090 -7.520 3.038 1.00 0.00 H new ATOM 485 N ALA A 34 44.945 -8.916 -2.556 1.00 0.00 N ATOM 486 CA ALA A 34 45.905 -9.871 -3.082 1.00 0.00 C ATOM 487 C ALA A 34 47.310 -9.485 -2.616 1.00 0.00 C ATOM 488 O ALA A 34 47.975 -10.260 -1.929 1.00 0.00 O ATOM 489 CB ALA A 34 45.790 -9.923 -4.607 1.00 0.00 C ATOM 0 H ALA A 34 44.280 -8.558 -3.241 1.00 0.00 H new ATOM 0 HA ALA A 34 45.696 -10.872 -2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 34 46.510 -10.639 -5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 34 44.782 -10.231 -4.886 1.00 0.00 H new ATOM 0 HB3 ALA A 34 45.996 -8.936 -5.021 1.00 0.00 H new ATOM 495 N ARG A 35 47.722 -8.289 -3.009 1.00 0.00 N ATOM 496 CA ARG A 35 49.036 -7.791 -2.640 1.00 0.00 C ATOM 497 C ARG A 35 49.300 -8.039 -1.154 1.00 0.00 C ATOM 498 O ARG A 35 50.255 -8.725 -0.795 1.00 0.00 O ATOM 499 CB ARG A 35 49.160 -6.294 -2.930 1.00 0.00 C ATOM 500 CG ARG A 35 50.146 -6.036 -4.071 1.00 0.00 C ATOM 501 CD ARG A 35 49.702 -6.746 -5.351 1.00 0.00 C ATOM 502 NE ARG A 35 50.856 -6.919 -6.261 1.00 0.00 N ATOM 503 CZ ARG A 35 51.364 -5.943 -7.025 1.00 0.00 C ATOM 504 NH1 ARG A 35 50.822 -4.718 -6.994 1.00 0.00 N ATOM 505 NH2 ARG A 35 52.414 -6.191 -7.820 1.00 0.00 N ATOM 0 H ARG A 35 47.169 -7.650 -3.580 1.00 0.00 H new ATOM 0 HA ARG A 35 49.773 -8.327 -3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 35 48.182 -5.888 -3.191 1.00 0.00 H new ATOM 0 HB3 ARG A 35 49.492 -5.772 -2.032 1.00 0.00 H new ATOM 0 HG2 ARG A 35 50.224 -4.964 -4.254 1.00 0.00 H new ATOM 0 HG3 ARG A 35 51.139 -6.383 -3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 35 49.272 -7.717 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 35 48.922 -6.167 -5.846 1.00 0.00 H new ATOM 0 HE ARG A 35 51.292 -7.840 -6.310 1.00 0.00 H new ATOM 0 HH11 ARG A 35 50.023 -4.529 -6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 35 51.208 -3.974 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 35 52.827 -7.123 -7.844 1.00 0.00 H new ATOM 0 HH22 ARG A 35 52.800 -5.447 -8.402 1.00 0.00 H new ATOM 519 N ALA A 36 48.435 -7.466 -0.329 1.00 0.00 N ATOM 520 CA ALA A 36 48.562 -7.616 1.111 1.00 0.00 C ATOM 521 C ALA A 36 48.588 -9.105 1.464 1.00 0.00 C ATOM 522 O ALA A 36 49.302 -9.518 2.376 1.00 0.00 O ATOM 523 CB ALA A 36 47.420 -6.872 1.805 1.00 0.00 C ATOM 0 H ALA A 36 47.644 -6.897 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 36 49.496 -7.178 1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 36 47.516 -6.985 2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 36 47.464 -5.814 1.545 1.00 0.00 H new ATOM 0 HB3 ALA A 36 46.465 -7.286 1.480 1.00 0.00 H new ATOM 529 N GLN A 37 47.799 -9.870 0.723 1.00 0.00 N ATOM 530 CA GLN A 37 47.722 -11.303 0.946 1.00 0.00 C ATOM 531 C GLN A 37 49.060 -11.965 0.612 1.00 0.00 C ATOM 532 O GLN A 37 49.672 -12.604 1.467 1.00 0.00 O ATOM 533 CB GLN A 37 46.585 -11.925 0.133 1.00 0.00 C ATOM 534 CG GLN A 37 45.278 -11.925 0.929 1.00 0.00 C ATOM 535 CD GLN A 37 44.878 -13.347 1.327 1.00 0.00 C ATOM 536 OE1 GLN A 37 45.101 -14.306 0.606 1.00 0.00 O ATOM 537 NE2 GLN A 37 44.278 -13.430 2.511 1.00 0.00 N ATOM 0 H GLN A 37 47.208 -9.524 -0.032 1.00 0.00 H new ATOM 0 HA GLN A 37 47.507 -11.475 2.001 1.00 0.00 H new ATOM 0 HB2 GLN A 37 46.450 -11.369 -0.795 1.00 0.00 H new ATOM 0 HB3 GLN A 37 46.847 -12.946 -0.143 1.00 0.00 H new ATOM 0 HG2 GLN A 37 45.393 -11.312 1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 37 44.485 -11.474 0.333 1.00 0.00 H new ATOM 0 HE21 GLN A 37 44.122 -12.587 3.064 1.00 0.00 H new ATOM 0 HE22 GLN A 37 43.974 -14.336 2.866 1.00 0.00 H new ATOM 546 N LYS A 38 49.476 -11.790 -0.634 1.00 0.00 N ATOM 547 CA LYS A 38 50.730 -12.362 -1.092 1.00 0.00 C ATOM 548 C LYS A 38 51.849 -11.966 -0.127 1.00 0.00 C ATOM 549 O LYS A 38 52.718 -12.777 0.189 1.00 0.00 O ATOM 550 CB LYS A 38 51.002 -11.965 -2.545 1.00 0.00 C ATOM 551 CG LYS A 38 51.956 -12.955 -3.215 1.00 0.00 C ATOM 552 CD LYS A 38 51.190 -14.136 -3.814 1.00 0.00 C ATOM 553 CE LYS A 38 52.092 -15.364 -3.948 1.00 0.00 C ATOM 554 NZ LYS A 38 51.289 -16.606 -3.894 1.00 0.00 N ATOM 0 H LYS A 38 48.966 -11.260 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 38 50.675 -13.451 -1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 38 50.063 -11.929 -3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 38 51.430 -10.963 -2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 38 52.520 -12.448 -3.998 1.00 0.00 H new ATOM 0 HG3 LYS A 38 52.679 -13.319 -2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 38 50.334 -14.376 -3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 38 50.797 -13.860 -4.793 1.00 0.00 H new ATOM 0 HE2 LYS A 38 52.640 -15.319 -4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 38 52.832 -15.368 -3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 51.917 -17.430 -3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 50.786 -16.655 -2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 50.599 -16.608 -4.672 1.00 0.00 H new ATOM 568 N ALA A 39 51.792 -10.718 0.314 1.00 0.00 N ATOM 569 CA ALA A 39 52.790 -10.204 1.237 1.00 0.00 C ATOM 570 C ALA A 39 52.591 -10.851 2.609 1.00 0.00 C ATOM 571 O ALA A 39 53.494 -11.504 3.129 1.00 0.00 O ATOM 572 CB ALA A 39 52.696 -8.678 1.293 1.00 0.00 C ATOM 0 H ALA A 39 51.070 -10.048 0.049 1.00 0.00 H new ATOM 0 HA ALA A 39 53.794 -10.456 0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 39 53.444 -8.293 1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 39 52.874 -8.266 0.300 1.00 0.00 H new ATOM 0 HB3 ALA A 39 51.702 -8.387 1.634 1.00 0.00 H new ATOM 578 N LEU A 40 51.402 -10.646 3.157 1.00 0.00 N ATOM 579 CA LEU A 40 51.072 -11.201 4.459 1.00 0.00 C ATOM 580 C LEU A 40 51.584 -12.641 4.539 1.00 0.00 C ATOM 581 O LEU A 40 52.382 -12.972 5.415 1.00 0.00 O ATOM 582 CB LEU A 40 49.574 -11.065 4.736 1.00 0.00 C ATOM 583 CG LEU A 40 49.094 -9.677 5.164 1.00 0.00 C ATOM 584 CD1 LEU A 40 47.628 -9.461 4.781 1.00 0.00 C ATOM 585 CD2 LEU A 40 49.336 -9.450 6.657 1.00 0.00 C ATOM 0 H LEU A 40 50.655 -10.103 2.723 1.00 0.00 H new ATOM 0 HA LEU A 40 51.571 -10.640 5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 40 49.031 -11.354 3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 40 49.303 -11.778 5.515 1.00 0.00 H new ATOM 0 HG LEU A 40 49.680 -8.932 4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 40 47.312 -8.467 5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 40 47.517 -9.551 3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 40 47.009 -10.211 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 40 48.986 -8.456 6.935 1.00 0.00 H new ATOM 0 HD22 LEU A 40 48.793 -10.200 7.232 1.00 0.00 H new ATOM 0 HD23 LEU A 40 50.402 -9.532 6.869 1.00 0.00 H new ATOM 597 N ALA A 41 51.104 -13.458 3.614 1.00 0.00 N ATOM 598 CA ALA A 41 51.503 -14.855 3.569 1.00 0.00 C ATOM 599 C ALA A 41 53.028 -14.947 3.641 1.00 0.00 C ATOM 600 O ALA A 41 53.573 -15.568 4.553 1.00 0.00 O ATOM 601 CB ALA A 41 50.938 -15.507 2.305 1.00 0.00 C ATOM 0 H ALA A 41 50.442 -13.180 2.889 1.00 0.00 H new ATOM 0 HA ALA A 41 51.099 -15.398 4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 41 51.237 -16.555 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 41 49.850 -15.440 2.316 1.00 0.00 H new ATOM 0 HB3 ALA A 41 51.324 -14.991 1.426 1.00 0.00 H new ATOM 607 N SER A 42 53.674 -14.321 2.668 1.00 0.00 N ATOM 608 CA SER A 42 55.126 -14.325 2.610 1.00 0.00 C ATOM 609 C SER A 42 55.706 -14.130 4.012 1.00 0.00 C ATOM 610 O SER A 42 56.512 -14.938 4.472 1.00 0.00 O ATOM 611 CB SER A 42 55.642 -13.238 1.666 1.00 0.00 C ATOM 612 OG SER A 42 55.478 -13.597 0.297 1.00 0.00 O ATOM 0 H SER A 42 53.218 -13.808 1.913 1.00 0.00 H new ATOM 0 HA SER A 42 55.450 -15.290 2.221 1.00 0.00 H new ATOM 0 HB2 SER A 42 55.112 -12.306 1.862 1.00 0.00 H new ATOM 0 HB3 SER A 42 56.697 -13.053 1.868 1.00 0.00 H new ATOM 0 HG SER A 42 56.067 -13.045 -0.259 1.00 0.00 H new ATOM 618 N THR A 43 55.274 -13.054 4.653 1.00 0.00 N ATOM 619 CA THR A 43 55.740 -12.743 5.993 1.00 0.00 C ATOM 620 C THR A 43 54.751 -13.265 7.037 1.00 0.00 C ATOM 621 O THR A 43 54.611 -12.682 8.111 1.00 0.00 O ATOM 622 CB THR A 43 55.969 -11.232 6.075 1.00 0.00 C ATOM 623 OG1 THR A 43 54.657 -10.687 6.184 1.00 0.00 O ATOM 624 CG2 THR A 43 56.508 -10.650 4.767 1.00 0.00 C ATOM 0 H THR A 43 54.606 -12.386 4.269 1.00 0.00 H new ATOM 0 HA THR A 43 56.685 -13.242 6.209 1.00 0.00 H new ATOM 0 HB THR A 43 56.667 -11.014 6.884 1.00 0.00 H new ATOM 0 HG1 THR A 43 54.712 -9.710 6.244 1.00 0.00 H new ATOM 0 HG21 THR A 43 56.653 -9.575 4.879 1.00 0.00 H new ATOM 0 HG22 THR A 43 57.461 -11.121 4.524 1.00 0.00 H new ATOM 0 HG23 THR A 43 55.795 -10.838 3.964 1.00 0.00 H new ATOM 632 N GLY A 44 54.090 -14.358 6.684 1.00 0.00 N ATOM 633 CA GLY A 44 53.118 -14.965 7.577 1.00 0.00 C ATOM 634 C GLY A 44 51.870 -14.090 7.706 1.00 0.00 C ATOM 635 O GLY A 44 50.795 -14.462 7.238 1.00 0.00 O ATOM 0 H GLY A 44 54.209 -14.839 5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 44 52.839 -15.949 7.201 1.00 0.00 H new ATOM 0 HA3 GLY A 44 53.565 -15.114 8.560 1.00 0.00 H new ATOM 639 N GLY A 45 52.054 -12.942 8.342 1.00 0.00 N ATOM 640 CA GLY A 45 50.957 -12.011 8.539 1.00 0.00 C ATOM 641 C GLY A 45 50.919 -11.503 9.982 1.00 0.00 C ATOM 642 O GLY A 45 49.882 -11.570 10.640 1.00 0.00 O ATOM 0 H GLY A 45 52.947 -12.636 8.728 1.00 0.00 H new ATOM 0 HA2 GLY A 45 51.064 -11.168 7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 45 50.013 -12.500 8.297 1.00 0.00 H new ATOM 646 N ARG A 46 52.063 -11.008 10.431 1.00 0.00 N ATOM 647 CA ARG A 46 52.174 -10.490 11.784 1.00 0.00 C ATOM 648 C ARG A 46 52.142 -8.960 11.770 1.00 0.00 C ATOM 649 O ARG A 46 51.299 -8.347 12.424 1.00 0.00 O ATOM 650 CB ARG A 46 53.469 -10.960 12.449 1.00 0.00 C ATOM 651 CG ARG A 46 53.249 -11.246 13.936 1.00 0.00 C ATOM 652 CD ARG A 46 54.325 -12.189 14.478 1.00 0.00 C ATOM 653 NE ARG A 46 54.446 -12.029 15.944 1.00 0.00 N ATOM 654 CZ ARG A 46 55.082 -11.009 16.538 1.00 0.00 C ATOM 655 NH1 ARG A 46 55.657 -10.054 15.795 1.00 0.00 N ATOM 656 NH2 ARG A 46 55.142 -10.945 17.875 1.00 0.00 N ATOM 0 H ARG A 46 52.921 -10.955 9.882 1.00 0.00 H new ATOM 0 HA ARG A 46 51.327 -10.870 12.356 1.00 0.00 H new ATOM 0 HB2 ARG A 46 53.832 -11.860 11.952 1.00 0.00 H new ATOM 0 HB3 ARG A 46 54.240 -10.198 12.332 1.00 0.00 H new ATOM 0 HG2 ARG A 46 53.264 -10.311 14.496 1.00 0.00 H new ATOM 0 HG3 ARG A 46 52.264 -11.689 14.083 1.00 0.00 H new ATOM 0 HD2 ARG A 46 54.071 -13.221 14.236 1.00 0.00 H new ATOM 0 HD3 ARG A 46 55.281 -11.976 14.000 1.00 0.00 H new ATOM 0 HE ARG A 46 54.019 -12.739 16.540 1.00 0.00 H new ATOM 0 HH11 ARG A 46 55.611 -10.103 14.777 1.00 0.00 H new ATOM 0 HH12 ARG A 46 56.141 -9.278 16.247 1.00 0.00 H new ATOM 0 HH21 ARG A 46 54.704 -11.672 18.441 1.00 0.00 H new ATOM 0 HH22 ARG A 46 55.626 -10.169 18.327 1.00 0.00 H new ATOM 670 N SER A 47 53.071 -8.387 11.019 1.00 0.00 N ATOM 671 CA SER A 47 53.160 -6.941 10.912 1.00 0.00 C ATOM 672 C SER A 47 53.034 -6.516 9.448 1.00 0.00 C ATOM 673 O SER A 47 53.493 -7.221 8.551 1.00 0.00 O ATOM 674 CB SER A 47 54.474 -6.425 11.503 1.00 0.00 C ATOM 675 OG SER A 47 54.620 -6.784 12.874 1.00 0.00 O ATOM 0 H SER A 47 53.769 -8.898 10.479 1.00 0.00 H new ATOM 0 HA SER A 47 52.340 -6.505 11.482 1.00 0.00 H new ATOM 0 HB2 SER A 47 55.311 -6.827 10.932 1.00 0.00 H new ATOM 0 HB3 SER A 47 54.514 -5.340 11.406 1.00 0.00 H new ATOM 0 HG SER A 47 55.472 -6.438 13.214 1.00 0.00 H new ATOM 681 N VAL A 48 52.408 -5.364 9.251 1.00 0.00 N ATOM 682 CA VAL A 48 52.215 -4.837 7.911 1.00 0.00 C ATOM 683 C VAL A 48 53.527 -4.224 7.415 1.00 0.00 C ATOM 684 O VAL A 48 53.779 -4.179 6.212 1.00 0.00 O ATOM 685 CB VAL A 48 51.051 -3.844 7.902 1.00 0.00 C ATOM 686 CG1 VAL A 48 49.740 -4.533 8.286 1.00 0.00 C ATOM 687 CG2 VAL A 48 51.336 -2.656 8.823 1.00 0.00 C ATOM 0 H VAL A 48 52.028 -4.781 9.997 1.00 0.00 H new ATOM 0 HA VAL A 48 51.948 -5.637 7.221 1.00 0.00 H new ATOM 0 HB VAL A 48 50.944 -3.462 6.887 1.00 0.00 H new ATOM 0 HG11 VAL A 48 48.929 -3.805 8.272 1.00 0.00 H new ATOM 0 HG12 VAL A 48 49.525 -5.329 7.574 1.00 0.00 H new ATOM 0 HG13 VAL A 48 49.831 -4.956 9.287 1.00 0.00 H new ATOM 0 HG21 VAL A 48 50.493 -1.966 8.798 1.00 0.00 H new ATOM 0 HG22 VAL A 48 51.483 -3.013 9.842 1.00 0.00 H new ATOM 0 HG23 VAL A 48 52.236 -2.142 8.486 1.00 0.00 H new ATOM 697 N GLN A 49 54.328 -3.769 8.367 1.00 0.00 N ATOM 698 CA GLN A 49 55.607 -3.162 8.042 1.00 0.00 C ATOM 699 C GLN A 49 56.508 -4.171 7.328 1.00 0.00 C ATOM 700 O GLN A 49 57.012 -3.898 6.240 1.00 0.00 O ATOM 701 CB GLN A 49 56.287 -2.611 9.297 1.00 0.00 C ATOM 702 CG GLN A 49 55.557 -1.371 9.817 1.00 0.00 C ATOM 703 CD GLN A 49 55.213 -1.519 11.300 1.00 0.00 C ATOM 704 OE1 GLN A 49 55.612 -2.460 11.966 1.00 0.00 O ATOM 705 NE2 GLN A 49 54.452 -0.539 11.780 1.00 0.00 N ATOM 0 H GLN A 49 54.116 -3.809 9.364 1.00 0.00 H new ATOM 0 HA GLN A 49 55.428 -2.324 7.368 1.00 0.00 H new ATOM 0 HB2 GLN A 49 56.305 -3.378 10.071 1.00 0.00 H new ATOM 0 HB3 GLN A 49 57.324 -2.360 9.073 1.00 0.00 H new ATOM 0 HG2 GLN A 49 56.181 -0.489 9.671 1.00 0.00 H new ATOM 0 HG3 GLN A 49 54.644 -1.214 9.242 1.00 0.00 H new ATOM 0 HE21 GLN A 49 54.152 0.220 11.168 1.00 0.00 H new ATOM 0 HE22 GLN A 49 54.168 -0.547 12.760 1.00 0.00 H new ATOM 714 N THR A 50 56.684 -5.317 7.971 1.00 0.00 N ATOM 715 CA THR A 50 57.515 -6.369 7.411 1.00 0.00 C ATOM 716 C THR A 50 56.997 -6.782 6.032 1.00 0.00 C ATOM 717 O THR A 50 57.780 -7.126 5.148 1.00 0.00 O ATOM 718 CB THR A 50 57.558 -7.522 8.415 1.00 0.00 C ATOM 719 OG1 THR A 50 58.526 -7.111 9.376 1.00 0.00 O ATOM 720 CG2 THR A 50 58.149 -8.800 7.814 1.00 0.00 C ATOM 0 H THR A 50 56.265 -5.539 8.874 1.00 0.00 H new ATOM 0 HA THR A 50 58.536 -6.022 7.249 1.00 0.00 H new ATOM 0 HB THR A 50 56.550 -7.724 8.779 1.00 0.00 H new ATOM 0 HG1 THR A 50 58.616 -7.801 10.066 1.00 0.00 H new ATOM 0 HG21 THR A 50 58.157 -9.587 8.568 1.00 0.00 H new ATOM 0 HG22 THR A 50 57.543 -9.117 6.965 1.00 0.00 H new ATOM 0 HG23 THR A 50 59.169 -8.607 7.480 1.00 0.00 H new ATOM 728 N ALA A 51 55.680 -6.733 5.892 1.00 0.00 N ATOM 729 CA ALA A 51 55.048 -7.098 4.635 1.00 0.00 C ATOM 730 C ALA A 51 55.359 -6.032 3.584 1.00 0.00 C ATOM 731 O ALA A 51 55.721 -6.356 2.454 1.00 0.00 O ATOM 732 CB ALA A 51 53.544 -7.280 4.854 1.00 0.00 C ATOM 0 H ALA A 51 55.034 -6.446 6.627 1.00 0.00 H new ATOM 0 HA ALA A 51 55.442 -8.046 4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 51 53.070 -7.554 3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 51 53.376 -8.069 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 51 53.114 -6.347 5.219 1.00 0.00 H new ATOM 738 N CYS A 52 55.208 -4.781 3.993 1.00 0.00 N ATOM 739 CA CYS A 52 55.469 -3.664 3.100 1.00 0.00 C ATOM 740 C CYS A 52 56.845 -3.869 2.465 1.00 0.00 C ATOM 741 O CYS A 52 57.005 -3.710 1.256 1.00 0.00 O ATOM 742 CB CYS A 52 55.370 -2.322 3.829 1.00 0.00 C ATOM 743 SG CYS A 52 53.660 -1.679 3.726 1.00 0.00 S ATOM 0 H CYS A 52 54.908 -4.516 4.931 1.00 0.00 H new ATOM 0 HA CYS A 52 54.710 -3.634 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 52 55.659 -2.444 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 52 56.064 -1.607 3.387 1.00 0.00 H new ATOM 0 HG CYS A 52 53.586 -0.541 4.350 1.00 0.00 H new ATOM 749 N ASP A 53 57.805 -4.218 3.309 1.00 0.00 N ATOM 750 CA ASP A 53 59.163 -4.446 2.845 1.00 0.00 C ATOM 751 C ASP A 53 59.152 -5.521 1.756 1.00 0.00 C ATOM 752 O ASP A 53 59.799 -5.367 0.721 1.00 0.00 O ATOM 753 CB ASP A 53 60.059 -4.936 3.984 1.00 0.00 C ATOM 754 CG ASP A 53 61.560 -4.897 3.689 1.00 0.00 C ATOM 755 OD1 ASP A 53 62.056 -5.900 3.132 1.00 0.00 O ATOM 756 OD2 ASP A 53 62.178 -3.864 4.027 1.00 0.00 O ATOM 0 H ASP A 53 57.669 -4.348 4.311 1.00 0.00 H new ATOM 0 HA ASP A 53 59.551 -3.502 2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 53 59.862 -4.329 4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 53 59.779 -5.960 4.231 1.00 0.00 H new ATOM 761 N TRP A 54 58.410 -6.584 2.027 1.00 0.00 N ATOM 762 CA TRP A 54 58.306 -7.684 1.083 1.00 0.00 C ATOM 763 C TRP A 54 57.683 -7.144 -0.206 1.00 0.00 C ATOM 764 O TRP A 54 58.234 -7.327 -1.290 1.00 0.00 O ATOM 765 CB TRP A 54 57.520 -8.851 1.685 1.00 0.00 C ATOM 766 CG TRP A 54 57.329 -10.031 0.730 1.00 0.00 C ATOM 767 CD1 TRP A 54 58.077 -11.138 0.628 1.00 0.00 C ATOM 768 CD2 TRP A 54 56.288 -10.177 -0.259 1.00 0.00 C ATOM 769 NE1 TRP A 54 57.596 -11.984 -0.351 1.00 0.00 N ATOM 770 CE2 TRP A 54 56.474 -11.381 -0.908 1.00 0.00 C ATOM 771 CE3 TRP A 54 55.225 -9.321 -0.595 1.00 0.00 C ATOM 772 CZ2 TRP A 54 55.636 -11.838 -1.932 1.00 0.00 C ATOM 773 CZ3 TRP A 54 54.396 -9.791 -1.621 1.00 0.00 C ATOM 774 CH2 TRP A 54 54.570 -11.001 -2.283 1.00 0.00 C ATOM 0 H TRP A 54 57.875 -6.707 2.887 1.00 0.00 H new ATOM 0 HA TRP A 54 59.292 -8.087 0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 54 58.036 -9.200 2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 54 56.541 -8.491 2.002 1.00 0.00 H new ATOM 0 HD1 TRP A 54 58.946 -11.343 1.235 1.00 0.00 H new ATOM 0 HE1 TRP A 54 57.991 -12.886 -0.617 1.00 0.00 H new ATOM 0 HE3 TRP A 54 55.061 -8.375 -0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 55.803 -12.785 -2.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 53.564 -9.170 -1.919 1.00 0.00 H new ATOM 0 HH2 TRP A 54 53.885 -11.294 -3.065 1.00 0.00 H new ATOM 785 N LEU A 55 56.542 -6.490 -0.044 1.00 0.00 N ATOM 786 CA LEU A 55 55.838 -5.922 -1.181 1.00 0.00 C ATOM 787 C LEU A 55 56.841 -5.219 -2.098 1.00 0.00 C ATOM 788 O LEU A 55 57.136 -5.703 -3.189 1.00 0.00 O ATOM 789 CB LEU A 55 54.698 -5.018 -0.708 1.00 0.00 C ATOM 790 CG LEU A 55 53.363 -5.711 -0.429 1.00 0.00 C ATOM 791 CD1 LEU A 55 52.713 -5.158 0.840 1.00 0.00 C ATOM 792 CD2 LEU A 55 52.432 -5.615 -1.640 1.00 0.00 C ATOM 0 H LEU A 55 56.088 -6.341 0.857 1.00 0.00 H new ATOM 0 HA LEU A 55 55.366 -6.709 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 55 55.018 -4.510 0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 55 54.534 -4.248 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 55 53.557 -6.769 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 55 51.766 -5.668 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 55 53.376 -5.322 1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 55 52.534 -4.089 0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 55 51.490 -6.115 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 55 52.240 -4.567 -1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 55 52.902 -6.094 -2.499 1.00 0.00 H new ATOM 804 N PHE A 56 57.338 -4.087 -1.620 1.00 0.00 N ATOM 805 CA PHE A 56 58.302 -3.313 -2.383 1.00 0.00 C ATOM 806 C PHE A 56 59.480 -4.184 -2.824 1.00 0.00 C ATOM 807 O PHE A 56 59.808 -4.237 -4.009 1.00 0.00 O ATOM 808 CB PHE A 56 58.819 -2.208 -1.459 1.00 0.00 C ATOM 809 CG PHE A 56 57.714 -1.380 -0.800 1.00 0.00 C ATOM 810 CD1 PHE A 56 56.656 -0.949 -1.538 1.00 0.00 C ATOM 811 CD2 PHE A 56 57.790 -1.074 0.523 1.00 0.00 C ATOM 812 CE1 PHE A 56 55.630 -0.181 -0.926 1.00 0.00 C ATOM 813 CE2 PHE A 56 56.765 -0.306 1.134 1.00 0.00 C ATOM 814 CZ PHE A 56 55.706 0.125 0.397 1.00 0.00 C ATOM 0 H PHE A 56 57.091 -3.688 -0.714 1.00 0.00 H new ATOM 0 HA PHE A 56 57.829 -2.908 -3.278 1.00 0.00 H new ATOM 0 HB2 PHE A 56 59.435 -2.658 -0.680 1.00 0.00 H new ATOM 0 HB3 PHE A 56 59.465 -1.543 -2.032 1.00 0.00 H new ATOM 0 HD1 PHE A 56 56.596 -1.191 -2.589 1.00 0.00 H new ATOM 0 HD2 PHE A 56 58.631 -1.416 1.109 1.00 0.00 H new ATOM 0 HE1 PHE A 56 54.789 0.160 -1.511 1.00 0.00 H new ATOM 0 HE2 PHE A 56 56.826 -0.064 2.185 1.00 0.00 H new ATOM 0 HZ PHE A 56 54.926 0.710 0.862 1.00 0.00 H new